pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate

C41H52O4 — CID 102327755

IUPACpentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(COc3ccc4cc([C@H](C)C(=O)OCCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C41H52O4/c1-4-6-8-9-10-11-12-14-27-43-39-24-21-35(22-25-39)34-17-15-33(16-18-34)31-45-40-26-23-37-29-36(19-20-38(37)30-40)32(3)41(42)44-28-13-7-5-2/h15-26,29-30,32H,4-14,27-28,31H2,1-3H3/t32-/m0/s1
InChIKeyPDIUOOHRXRXXCQ-YTTGMZPUSA-N
MW608.86 g/mol
LogP11.44
Rot. Bonds20

About pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate

pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate (PubChem CID 102327755) has the molecular formula C41H52O4 and a molecular weight of 608.86 g/mol. Its IUPAC name is pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namepentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
PubChem CID102327755
Molecular FormulaC41H52O4
Molecular Weight608.86 g/mol
Exact Mass608.39
IUPAC Namepentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(COc3ccc4cc([C@H](C)C(=O)OCCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C41H52O4/c1-4-6-8-9-10-11-12-14-27-43-39-24-21-35(22-25-39)34-17-15-33(16-18-34)31-45-40-26-23-37-29-36(19-20-38(37)30-40)32(3)41(42)44-28-13-7-5-2/h15-26,29-30,32H,4-14,27-28,31H2,1-3H3/t32-/m0/s1
InChIKeyPDIUOOHRXRXXCQ-YTTGMZPUSA-N
XLogP11.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate
CID 15086674
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
CID 54303273
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate?
The IUPAC name of pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate (CID 102327755) is pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate.
What is the SMILES notation for pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate?
The canonical SMILES for pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate is CCCCCCCCCCOc1ccc(-c2ccc(COc3ccc4cc([C@H](C)C(=O)OCCCCC)ccc4c3)cc2)cc1.
What is the InChIKey of pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate?
The InChIKey is PDIUOOHRXRXXCQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H52O4/c1-4-6-8-9-10-11-12-14-27-43-39-24-21-35(22-25-39)34-17-15-33(16-18-34)31-45-40-26-23-37-29-36(19-20-38(37)30-40)32(3)41(42)44-28-13-7-5-2/h15-26,29-30,32H,4-14,27-28,31H2,1-3H3/t32-/m0/s1.
What are the key properties of pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate?
pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate has a molecular weight of 608.86 g/mol, XLogP of 11.44, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 102327755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).